PC-Compounds ::= { { id { id cid 54579917 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, element { o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 13, 6, 14, 23, 13, 14, 11, 16, 27, 7, 9, 11, 8, 10, 10, 12, 9, 13, 19, 20, 21, 22, 24, 25, 26, 15, 28, 29, 30, 17, 18, 31, 32, 33 }, order { double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 80785, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 98602, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 80829, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 95482, 10, -4 }, { 10396, 10, -3 }, { 101723, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 11119, 10, -4 }, { -19574, 10, -4 }, { -4019, 10, -4 }, { 10773, 10, -4 }, { -4227, 10, -4 }, { -14227, 10, -4 }, { -14227, 10, -4 }, { -4227, 10, -4 }, { 773, 10, -4 }, { -19227, 10, -4 }, { 773, 10, -4 }, { -19227, 10, -4 }, { 112, 10, -3 }, { -14435, 10, -4 }, { -19468, 10, -4 }, { 15773, 10, -4 }, { 20773, 10, -4 }, { 25773, 10, -4 }, { 6973, 10, -4 }, { -25427, 10, -4 }, { 185, 10, -3 }, { -5053, 10, -4 }, { -25773, 10, -4 }, { -13858, 10, -4 }, { -22327, 10, -4 }, { -24596, 10, -4 }, { 13873, 10, -4 }, { -24826, 10, -4 }, { -22589, 10, -4 }, { -14111, 10, -4 }, { 31143, 10, -4 }, { 28873, 10, -4 }, { 20404, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 5, 5, 6, 6, 7, 8, 8 }, aid2 { 6, 14, 13, 14, 7, 9, 8, 10, 10, 9, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 429, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07320000000000000000000000000000000000000003040 00000000000000810000001E00100000000C08C1980433C082C00000E812277274008200012502 000188811864C808203AC0DD91842188609000C8C9C71889C08EC8000240001200009000048000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,7-dimethyl-6-[(prop-1-ynylamino)methyl]-1H-quinazolin-4- one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,7-dimethyl-6-[(prop-1-ynylamino)methyl]-1H-quinazolin-4- one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,7-dimethyl-6-[(prop-1-ynylamino)methyl]-1H-quinaz olin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,7-dimethyl-6-[(prop-1-ynylamino)methyl]-1H-quinazolin-4- one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,7-dimethyl-6-[(prop-1-ynylamino)methyl]-1H-quinazolin-4- one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,7-dimethyl-6-[(prop-1-ynylamino)methyl]-1H-quinazolin-4- one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H15N3O/c1-4-5-15-8-11-7-12-13(6-9(11)2)16-10(3 )17-14(12)18/h6-7,15H,8H2,1-3H3,(H,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VHJQNTIPWBTKDM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "241.121512110" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H15N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "241.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC#CNCC1=CC2=C(C=C1C)NC(=NC2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC#CNCC1=CC2=C(C=C1C)NC(=NC2=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 535, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "241.121512110" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }